3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid

C43H42N6O5 — CID 123999960

IUPAC3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)[C@H](Cc2cncn2COCc2ccccc2)NC(=O)c2ccc3c(C4CCCCC4)n(-c4ccccc4)nc3c2)cc1
InChIInChI=1S/C43H42N6O5/c50-40(51)23-18-30-16-20-34(21-17-30)45-43(53)39(25-36-26-44-28-48(36)29-54-27-31-10-4-1-5-11-31)46-42(52)33-19-22-37-38(24-33)47-49(35-14-8-3-9-15-35)41(37)32-12-6-2-7-13-32/h1,3-5,8-11,14-24,26,28,32,39H,2,6-7,12-13,25,27,29H2,(H,45,53)(H,46,52)(H,50,51)/t39-/m0/s1
InChIKeyIRYURQAOHUFAGB-KDXMTYKHSA-N
MW722.85 g/mol
LogP7.52
Rot. Bonds14

About 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid

3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 123999960) has the molecular formula C43H42N6O5 and a molecular weight of 722.85 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID123999960
Molecular FormulaC43H42N6O5
Molecular Weight722.85 g/mol
Exact Mass722.32
IUPAC Name3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)[C@H](Cc2cncn2COCc2ccccc2)NC(=O)c2ccc3c(C4CCCCC4)n(-c4ccccc4)nc3c2)cc1
InChIInChI=1S/C43H42N6O5/c50-40(51)23-18-30-16-20-34(21-17-30)45-43(53)39(25-36-26-44-28-48(36)29-54-27-31-10-4-1-5-11-31)46-42(52)33-19-22-37-38(24-33)47-49(35-14-8-3-9-15-35)41(37)32-12-6-2-7-13-32/h1,3-5,8-11,14-24,26,28,32,39H,2,6-7,12-13,25,27,29H2,(H,45,53)(H,46,52)(H,50,51)/t39-/m0/s1
InChIKeyIRYURQAOHUFAGB-KDXMTYKHSA-N
XLogP7.52
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid (CID 123999960) is 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)[C@H](Cc2cncn2COCc2ccccc2)NC(=O)c2ccc3c(C4CCCCC4)n(-c4ccccc4)nc3c2)cc1.
What is the InChIKey of 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is IRYURQAOHUFAGB-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H42N6O5/c50-40(51)23-18-30-16-20-34(21-17-30)45-43(53)39(25-36-26-44-28-48(36)29-54-27-31-10-4-1-5-11-31)46-42(52)33-19-22-37-38(24-33)47-49(35-14-8-3-9-15-35)41(37)32-12-6-2-7-13-32/h1,3-5,8-11,14-24,26,28,32,39H,2,6-7,12-13,25,27,29H2,(H,45,53)(H,46,52)(H,50,51)/t39-/m0/s1.
What are the key properties of 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 722.85 g/mol, XLogP of 7.52, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123999960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).